Volume 108, Number 3, November 2014
|Number of page(s)||6|
|Published online||11 November 2014|
A unified framework for force-based and energy-based adaptive resolution simulations
1 Max Planck Institute for Polymer Research - Ackermannweg 10, 55128 Mainz, Germany
2 Graduate School Materials Science in Mainz - Staudinger Weg 9, 55128 Mainz, Germany
Received: 15 August 2014
Accepted: 20 October 2014
Adaptive resolution schemes enable molecular dynamics simulations of liquids and soft matter employing two different resolution levels concurrently in the same setup. These methods are based on a position-dependent interpolation of either forces or potential energy functions. While force-based methods generally lead to non-conservative forces, energy-based ones include undesired force terms proportional to the gradient of the interpolation function. In this work we establish a so far missing bridge between these formalisms making use of the generalized Langevin equation, thereby providing a unifying framework to traditionally juxtaposed approaches to adaptive simulations.
PACS: 05.10.-a – Computational methods in statistical physics and nonlinear dynamics / 02.70.Ns – Molecular dynamics and particle methods / 82.20.Wt – Computational modeling; simulation
© EPLA, 2014
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.